4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile

C28H16N4O2 — CID 139267554

IUPAC4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OC2(Oc3ccc(C#N)c(C#N)c3)C=CC(c3ccccc3)=CC2)cc1C#N
InChIInChI=1S/C28H16N4O2/c29-16-22-6-8-26(14-24(22)18-31)33-28(34-27-9-7-23(17-30)25(15-27)19-32)12-10-21(11-13-28)20-4-2-1-3-5-20/h1-12,14-15H,13H2
InChIKeyZPLOOOOXLIVSNB-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.37
Rot. Bonds5

About 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile

4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile (PubChem CID 139267554) has the molecular formula C28H16N4O2 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile
PubChem CID139267554
Molecular FormulaC28H16N4O2
Molecular Weight440.46 g/mol
Exact Mass440.13
IUPAC Name4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OC2(Oc3ccc(C#N)c(C#N)c3)C=CC(c3ccccc3)=CC2)cc1C#N
InChIInChI=1S/C28H16N4O2/c29-16-22-6-8-26(14-24(22)18-31)33-28(34-27-9-7-23(17-30)25(15-27)19-32)12-10-21(11-13-28)20-4-2-1-3-5-20/h1-12,14-15H,13H2
InChIKeyZPLOOOOXLIVSNB-UHFFFAOYSA-N
XLogP5.37
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile (CID 139267554) is 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile is N#Cc1ccc(OC2(Oc3ccc(C#N)c(C#N)c3)C=CC(c3ccccc3)=CC2)cc1C#N.
What is the InChIKey of 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile?
The InChIKey is ZPLOOOOXLIVSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O2/c29-16-22-6-8-26(14-24(22)18-31)33-28(34-27-9-7-23(17-30)25(15-27)19-32)12-10-21(11-13-28)20-4-2-1-3-5-20/h1-12,14-15H,13H2.
What are the key properties of 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile?
4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile has a molecular weight of 440.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicyanophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139267554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).